Page | 4837 Effect of nano metal oxides on heme molecule: molecular and biomolecular approaches Ahmed M. Bayoumy 1 , Hanan Elhaes 2 , Osama Osman 3 , Kholmirzo T. Kholmurodov 4 , Tarek Hussein 5 , Medhat A. Ibrahim 3 1 Physics Department, Biophysics Branch, Faculty of Science, Ain Shams University, 11566, Cairo, Egypt 2 Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt 3 Spectroscopy Department, National Research Centre, 33 El-Bohouth Str. 12622 Dokki, Giza, Egypt 4 Dubna State University, 141982, Universitetskaya 19, Dubna, Russia. 5 Physics Department, faculty of Science, Cairo University, 12613 Giza Egypt. *corresponding author e-mail address: [email protected]| Scopus ID 8641587100 ABSTRACT Interaction of components of living cells with various nanomaterials in the gas phase has been one of extensive concern since they become intensively utilized in various life aspects. This work is carried out to investigate the interaction between heme molecule, as the , CoO, NiO, CuO main component of hemoglobin, with several familiar and non-familiar divalent structures such as O 2 , CO 2 , CO, MgO and ZnO. Geometry optimization processes as well as QSAR descriptors are conducted using semiemprical quantum mechanical calculations at PM6 level. Results illustrate that adsorbing O 2 and CO on heme lowers their TDM helping heme in performing its transportation function and not interacting with other species. On the other hand, when CoO and ZnO interacting with heme the TDM of the resultant structures increase greatly reflecting high reactivity which may interact with other species more than performing its function. Therefore, interacting species other than O 2 may disturb the transportation function of heme structure. QSAR data of IP regarding interaction of O 2 with heme ensure the TDM result that reflects lowering its activity. IP of H-CO adsorbed is the lowest indicating high reactivity while those of H-O 2 , H-CO 2 , H-MgO and H-NiO in the complex form are the highest values indicating that it is difficult to form a complex structure with them. Therefore, heme interactions with structures rather than O 2 and CO 2 affects negatively its function as gas transporter. Keywords: Heme, PM6, Molecular modeling, Nano metal oxides, QSAR. 1. INTRODUCTION Nanotechnology facilitates and even controls the process of assembling materials at nanoscale materials. It is well recognized that materials in nanoscale emerge among the focal points of modem research [1-3]. Developments in nanomaterials are not limited to techniques for preparations and investigations; different applications, but also include the theories dealing with interactions in nanoscale [4-5]. As compared with bulk materials, the nanoscale materials have increased surface to volume ratio, this in turn increases the mechanical strength beside their physicochemical properties [6]. With the help of nanoscale engineering, it is possible to design biomaterials with certain dimensions and organization, which enabling new directions for manipulating cellular behavior [7-8]. In spite of this applications there are some reports against nanotechnology, there is a report about the genotoxicity of fullerene. Some others are reporting the possible toxicity of nanomaterials especially fullerene which is reviewed [9]. Also, the influence of nanoscale materials on the pulmonary system was reported at a molecular level [10]. Furthermore, in vitro as well as in vivo tests of genotoxicity were determined for fullerene [11]. The reason why researchers are reporting against nanomaterials is coming from the fact that nanoscale particles are small as compared with cells and cellular organelles. With the activity of given nanoscale materials, it could penetrate then interact with the surroundings causing physical damage, could induce chemical interaction then a biological effect may exist and/or harmful inflammatory response. For example, oxidative stress caused by interacting nanoscale materials with lipids, carbohydrates, proteins and DNA causing possible damages. More precisely, the lipid peroxidation is considered as the most dangerous effects which could alter the properties of cell membrane as stated earlier [12-15]. It is also stated that high concentrations of nanomaterials such as metal oxides reveal some toxicity when used in quite high concentrations [16-18]. As an example of the effect of nanoscale materials on biological molecules, molecular modeling indicated that heme molecule is affected as a result of exposure to nanomaterials. The effect is varied from adsorbing state to complex one [19]. One of the leading techniques to investigate nanomaterials in different areas is molecular modeling. Such class of computational work is successfully providing physical, chemical and biological data about many systems and molecules in nanoscale [20-25]. The QSAR (Quantitative Structure Activity Relationships) approach is a computational tool that quantifies the relationship between a physicochemical property of a given structure and its biological activity [26]. It is basic concept is to calculate some molecular descriptors in terms mathematical equations which then elucidate directly and/or indirectly the biological activities of the studied molecules [27-28]. Recently, many researchers continue to calculate QSAR descriptors to assess the biological activity of many systems and molecules [29-33]. Based on the mentioned considerations molecular modeling is conducted to investigate the Volume 10, Issue 1, 2020, 4837 - 4845 ISSN 2069-5837 Open Access Journal Received: 16.10.2019 / Revised: 15.12.2019 / Accepted: 18.12.2019 / Published on-line: 28.12.2019 Original Research Article Biointerface Research in Applied Chemistry www.BiointerfaceResearch.com https://doi.org/10.33263/BRIAC101.837845
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Page | 4837
Effect of nano metal oxides on heme molecule: molecular and biomolecular approaches
Ahmed M. Bayoumy 1
, Hanan Elhaes 2
, Osama Osman 3
, Kholmirzo T. Kholmurodov 4, Tarek
Hussein 5, Medhat A. Ibrahim 3
1Physics Department, Biophysics Branch, Faculty of Science, Ain Shams University, 11566, Cairo, Egypt 2Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt 3Spectroscopy Department, National Research Centre, 33 El-Bohouth Str. 12622 Dokki, Giza, Egypt 4Dubna State University, 141982, Universitetskaya 19, Dubna, Russia. 5Physics Department, faculty of Science, Cairo University, 12613 Giza Egypt.
*corresponding author e-mail address: [email protected] | Scopus ID 8641587100
ABSTRACT
Interaction of components of living cells with various nanomaterials in the gas phase has been one of extensive concern since they
become intensively utilized in various life aspects. This work is carried out to investigate the interaction between heme molecule, as the
, CoO, NiO, CuO main component of hemoglobin, with several familiar and non-familiar divalent structures such as O2, CO2, CO, MgO
and ZnO. Geometry optimization processes as well as QSAR descriptors are conducted using semiemprical quantum mechanical
calculations at PM6 level. Results illustrate that adsorbing O2 and CO on heme lowers their TDM helping heme in performing its
transportation function and not interacting with other species. On the other hand, when CoO and ZnO interacting with heme the TDM of
the resultant structures increase greatly reflecting high reactivity which may interact with other species more than performing its
function. Therefore, interacting species other than O2 may disturb the transportation function of heme structure. QSAR data of IP
regarding interaction of O2 with heme ensure the TDM result that reflects lowering its activity. IP of H-CO adsorbed is the lowest
indicating high reactivity while those of H-O2, H-CO2, H-MgO and H-NiO in the complex form are the highest values indicating that it is
difficult to form a complex structure with them. Therefore, heme interactions with structures rather than O2 and CO2 affects negatively
its function as gas transporter.
Keywords: Heme, PM6, Molecular modeling, Nano metal oxides, QSAR.
1. INTRODUCTION
Nanotechnology facilitates and even controls the process of
assembling materials at nanoscale materials. It is well recognized
that materials in nanoscale emerge among the focal points of
modem research [1-3]. Developments in nanomaterials are not
limited to techniques for preparations and investigations; different
applications, but also include the theories dealing with interactions
in nanoscale [4-5]. As compared with bulk materials, the
nanoscale materials have increased surface to volume ratio, this in
turn increases the mechanical strength beside their
physicochemical properties [6]. With the help of nanoscale
engineering, it is possible to design biomaterials with certain
dimensions and organization, which enabling new directions for
manipulating cellular behavior [7-8]. In spite of this applications
there are some reports against nanotechnology, there is a report
about the genotoxicity of fullerene. Some others are reporting the
possible toxicity of nanomaterials especially fullerene which is
reviewed [9].
Also, the influence of nanoscale materials on the
pulmonary system was reported at a molecular level [10].
Furthermore, in vitro as well as in vivo tests of genotoxicity were
determined for fullerene [11]. The reason why researchers are
reporting against nanomaterials is coming from the fact that
nanoscale particles are small as compared with cells and cellular
organelles. With the activity of given nanoscale materials, it could
penetrate then interact with the surroundings causing physical
damage, could induce chemical interaction then a biological effect
may exist and/or harmful inflammatory response. For example,
oxidative stress caused by interacting nanoscale materials with
lipids, carbohydrates, proteins and DNA causing possible
damages. More precisely, the lipid peroxidation is considered as
the most dangerous effects which could alter the properties of cell
membrane as stated earlier [12-15]. It is also stated that high
concentrations of nanomaterials such as metal oxides reveal some
toxicity when used in quite high concentrations [16-18].
As an example of the effect of nanoscale materials on
biological molecules, molecular modeling indicated that heme
molecule is affected as a result of exposure to nanomaterials. The
effect is varied from adsorbing state to complex one [19]. One of
the leading techniques to investigate nanomaterials in different
areas is molecular modeling. Such class of computational work is
successfully providing physical, chemical and biological data
about many systems and molecules in nanoscale [20-25]. The
QSAR (Quantitative Structure Activity Relationships) approach is
a computational tool that quantifies the relationship between a
physicochemical property of a given structure and its biological
activity [26]. It is basic concept is to calculate some molecular
descriptors in terms mathematical equations which then elucidate
directly and/or indirectly the biological activities of the studied
molecules [27-28]. Recently, many researchers continue to
calculate QSAR descriptors to assess the biological activity of
many systems and molecules [29-33]. Based on the mentioned
considerations molecular modeling is conducted to investigate the
Table 2. PM6 calculated QSAR descriptors including final heat of formation (FF) as kcal/mol, ionization potential (IP) as eV, Log P, molar refractivity
(MR), surface area (SA) as A2 and volume (V) as A3 for heme molecule and its interaction structures with O2, CO2, CO, MgO, CoO, NiO, CuO and
ZnO as adsorb and complex states.
Structure FF (kcal/mol) IP (eV) log P MR SA (A2) V (A
3)
H -52.745 -7.452 9.091 158.932 535.55 512.29 Interaction as adsorption